N,8-dimethyl-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 724540
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(C(c1nocc1)C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H29N5O2/c1-18-9-8-14-30-22(17-29(4)19(2)21-13-16-32-27-21)23(26-24(18)30)25(31)28(3)15-12-20-10-6-5-7-11-20/h5-11,13-14,16,19H,12,15,17H2,1-4H3
• InChIKey: SJUCJXQDLCOBBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[[1-(3-isoxazolyl)ethyl](methyl)amino]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8984983
• LogD (pH = 7.4): 3.5508287
• Log P: 3.5706005
• 摩尔折射率: 127.2915 cm^3
• 极化性: 47.47194 Å^3
• 极化表面积: 66.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.5
• 极化表面积: 66.88 Å^2
• 可自由旋转的化学键: 8